N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

• ChemBase编号: 772069
• 分子式: C14H19N3O5
• 平均质量: 309.31776
• 单一同位素质量: 309.13247072
• SMILES: C1(=O)N(CC(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)CCO1
• Canonical SMILES: Cc1cc(on1)C[C@@H]1COC[C@@H]1NC(=O)CN1CCOC1=O
• InChI: InChI=1S/C14H19N3O5/c1-9-4-11(22-16-9)5-10-7-20-8-12(10)15-13(18)6-17-2-3-21-14(17)19/h4,10,12H,2-3,5-8H2,1H3,(H,15,18)/t10-,12+/m1/s1
• InChIKey: SZQFWMXDJWRKBA-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.2049055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0215268
• LogD (pH = 7.4): -1.0215222
• Log P: -1.0215214
• 摩尔折射率: 75.5049 cm^3
• 极化性: 29.017775 Å^3
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.14
• LOG S: -1.79
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 5